N-[3-[6-amino-5-[[(2S,4S)-4-methoxy-2-prop-2-enoylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide

C30H31F2N5O4 — CID 118678191

About N-[3-[6-amino-5-[[(2S,4S)-4-methoxy-2-prop-2-enoylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide

N-[3-[6-amino-5-[[(2S,4S)-4-methoxy-2-prop-2-enoylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide (PubChem CID 118678191) has the molecular formula C30H31F2N5O4 and a molecular weight of 563.61 g/mol. Its IUPAC name is N-[3-[6-amino-5-[[(2S,4S)-4-methoxy-2-prop-2-enoylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide.

Molecular Properties

• Compound Name: N-[3-[6-amino-5-[[(2S,4S)-4-methoxy-2-prop-2-enoylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide
• PubChem CID: 118678191
• Molecular Formula: C30H31F2N5O4
• Molecular Weight: 563.61 g/mol
• Exact Mass: 563.23
• IUPAC Name: N-[3-[6-amino-5-[[(2S,4S)-4-methoxy-2-prop-2-enoylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide
• SMILES: C=CC(=O)[C@@]1(COc2c(N)ncnc2-c2cc(F)cc(NC(=O)c3ccc(C4CC4)cc3F)c2C)C[C@H](OC)CN1
• InChI: InChI=1S/C30H31F2N5O4/c1-4-25(38)30(12-20(40-3)13-36-30)14-41-27-26(34-15-35-28(27)33)22-10-19(31)11-24(16(22)2)37-29(39)21-8-7-18(9-23(21)32)17-5-6-17/h4,7-11,15,17,20,36H,1,5-6,12-14H2,2-3H3,(H,37,39)(H2,33,34,35)/t20-,30-/m0/s1
• InChIKey: OWFZQTSPXAXRMC-WRGVRERRSA-N
• XLogP: 4.32
• TPSA: 128.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.61
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[6-amino-5-[[(2S,4S)-4-methoxy-2-prop-2-enoylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide?

The IUPAC name of N-[3-[6-amino-5-[[(2S,4S)-4-methoxy-2-prop-2-enoylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide (CID 118678191) is N-[3-[6-amino-5-[[(2S,4S)-4-methoxy-2-prop-2-enoylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide.

What is the SMILES notation for N-[3-[6-amino-5-[[(2S,4S)-4-methoxy-2-prop-2-enoylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide?

The canonical SMILES for N-[3-[6-amino-5-[[(2S,4S)-4-methoxy-2-prop-2-enoylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide is C=CC(=O)[C@@]1(COc2c(N)ncnc2-c2cc(F)cc(NC(=O)c3ccc(C4CC4)cc3F)c2C)C[C@H](OC)CN1.

What is the InChIKey of N-[3-[6-amino-5-[[(2S,4S)-4-methoxy-2-prop-2-enoylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide?

The InChIKey is OWFZQTSPXAXRMC-WRGVRERRSA-N. The full InChI is InChI=1S/C30H31F2N5O4/c1-4-25(38)30(12-20(40-3)13-36-30)14-41-27-26(34-15-35-28(27)33)22-10-19(31)11-24(16(22)2)37-29(39)21-8-7-18(9-23(21)32)17-5-6-17/h4,7-11,15,17,20,36H,1,5-6,12-14H2,2-3H3,(H,37,39)(H2,33,34,35)/t20-,30-/m0/s1.

What are the key properties of N-[3-[6-amino-5-[[(2S,4S)-4-methoxy-2-prop-2-enoylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide?

N-[3-[6-amino-5-[[(2S,4S)-4-methoxy-2-prop-2-enoylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide has a molecular weight of 563.61 g/mol, XLogP of 4.32, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[6-amino-5-[[(2S,4S)-4-methoxy-2-prop-2-enoylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide is sourced from PubChem (CID 118678191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).